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Effect of current collectors on the electrochemical performance of semi-solid LiFePO4 lithium slurry batteries 集流器对半固态LiFePO4锂浆电池电化学性能的影响
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA06521F
Nabil El Halya, Yassine Seffar, Mohamed Aqil, Jones Alami and Mouad Dahbi
{"title":"Effect of current collectors on the electrochemical performance of semi-solid LiFePO4 lithium slurry batteries","authors":"Nabil El Halya, Yassine Seffar, Mohamed Aqil, Jones Alami and Mouad Dahbi","doi":"10.1039/D5RA06521F","DOIUrl":"https://doi.org/10.1039/D5RA06521F","url":null,"abstract":"<p >Semi-solid lithium slurry batteries represent an innovative energy storage technology that simplifies manufacturing, reduces costs, and enhances safety, and recyclability. Beyond the intrinsic conductivity of the slurry, their performance is strongly governed by the interfacial contact resistance between the slurry and the current collector. The nature and structure of the current collector critically influence electron transport, polarization losses, and overall electrochemical stability. Here, we investigate the electrochemical performance of three current collector types (aluminum metal, carbon felt, and carbon cloth) in LiFePO<small><sub>4</sub></small> based semi-solid lithium slurry batteries. Our findings reveal that carbon cloth outperforms the other collectors, achieving 95% capacity retention after 100 cycles at 1 C and delivering a high capacity of 70 mA h g<small><sup>−1</sup></small> at 10 C. Notably, even under high-loading conditions, carbon cloth maintains superior electrochemical performances. This study highlights the pivotal role of current collectors in semi-solid lithium slurry battery performance, offering a promising pathway toward scalable, high-efficiency energy storage solutions.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37371-37378"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra06521f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Biodegradation mechanism of butralin by a newly isolated Bacillus velezensis FC02 新分离的velezensis FC02对butralin的生物降解机理
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA02138C
Feifei Tan, Wenzheng Ling, Hao Zong, Chuantao Xu, Jiamin Yu, Haichao Cao, Dan Chen and Chao Feng
{"title":"Biodegradation mechanism of butralin by a newly isolated Bacillus velezensis FC02","authors":"Feifei Tan, Wenzheng Ling, Hao Zong, Chuantao Xu, Jiamin Yu, Haichao Cao, Dan Chen and Chao Feng","doi":"10.1039/D5RA02138C","DOIUrl":"https://doi.org/10.1039/D5RA02138C","url":null,"abstract":"<p >Butralin is a selective pre-budding agent. It is relatively immobile in the substrate after application, and its transmission through the food chain poses a potential threat to human health. In this study, we isolated a butralin-degrading strain FC02, and identified it as <em>Bacillus velezensis</em>. Optimization of butralin degradation with Box–Behnken design resulted in 89.12% degradation at pH 8.4, OD<small><sub>600</sub></small> = 2.5, 35.0 °C, and 200 mg FC02. Strain FC02 efficiently converted butralin into five products through nitro-reduction, dealkylation, and hydroxylation reactions, differing from the mechanisms and pathways in other strains. Genomics and transcriptomic analyses revealed that nitroreductase genes are involved in the nitro-reduction process of butralin degradation. Here, we explored the degradation characteristics and metabolic pathways of strain FC02, providing an in-depth understanding of the mechanism of microbiological degradation of butralin.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37461-37473"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02138c?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Photo-detection evaluation of an n-WO3/p-Si heterostructure for visible wavelength detection 可见光探测n-WO3/p-Si异质结构的光探测评价
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA05971B
Yasir Jaafar Jameel, Alaa Abdulhameed Abdulmajeed, Asaad Shakir Hussein, Ethar Yahya Salih and Maryam Abdulghafoor Ahmed
{"title":"Photo-detection evaluation of an n-WO3/p-Si heterostructure for visible wavelength detection","authors":"Yasir Jaafar Jameel, Alaa Abdulhameed Abdulmajeed, Asaad Shakir Hussein, Ethar Yahya Salih and Maryam Abdulghafoor Ahmed","doi":"10.1039/D5RA05971B","DOIUrl":"https://doi.org/10.1039/D5RA05971B","url":null,"abstract":"<p >This article demonstrates a detailed fabrication procedure for a visible light n-type WO<small><sub>3</sub></small>/p-type Si photodetector as a function of laser fluence. The microstructural characteristics of the deposited WO<small><sub>3</sub></small> layer/s, using pulsed laser deposition, were systematically investigated. The attained optical band gap revealed an average value of 2.6 eV, while the morphological features attained an increased nanoparticle diameter from 36.9 to 43.9 nm for fluences of 4.46 and 7.01 J cm<small><sup>−2</sup></small>, respectively. Further, opto-electrical evaluation demonstrated a wavelength-dependent profile with the highest photo-responsivity (<em>R</em><small><sub><em>λ</em></sub></small>) value of 0.87 A W<small><sup>−1</sup></small> at 460 nm and 15.3 μW cm<small><sup>−2</sup></small>, and a photo-detectivity (<em>D</em>*) and external quantum efficiency (EQE) of 7.4 ×10<small><sup>11</sup></small> Jones and 307%, respectively, were achieved. The dependency on illumination power suggested a positive correlation between the incident light intensity increment and the addressed figures of merit. In detail, <em>R</em><small><sub><em>λ</em></sub></small> and <em>D</em>* values increased up to 1.09 A W<small><sup>−1</sup></small> and 9.3 ×10<small><sup>11</sup></small> Jones under an illumination of 57.1 μW cm<small><sup>−2</sup></small> at 460 nm, with an average <em>R</em><small><sup>2</sup></small> value of 0.899. The time-resolved characteristics demonstrated steady photodetector performance with considerable response/recovery times of 163 and 172 ms, respectively.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37511-37517"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra05971b?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256038","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Progress in the design of ascorbic acid derivative-mediated drug delivery 抗坏血酸衍生物介导给药设计的进展
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA03825A
Caroline Lamie, Enas Elmowafy, Dalia A. Attia and Nahed D. Mortada
{"title":"Progress in the design of ascorbic acid derivative-mediated drug delivery","authors":"Caroline Lamie, Enas Elmowafy, Dalia A. Attia and Nahed D. Mortada","doi":"10.1039/D5RA03825A","DOIUrl":"https://doi.org/10.1039/D5RA03825A","url":null,"abstract":"<p >Antioxidant-based pharmaceutical products are currently experiencing a surge in popularity and satisfaction, demonstrating promising preclinical and clinical prospects. These products exert their beneficial effects by displaying protection against mischievous free radicals. One potent antioxidant is ascorbic acid (AA), which plays numerous crucial biochemical roles and is typically distinguished as a primary hydrophilic, non-enzymatic antioxidant in tissues. AA is a water-soluble essential antioxidant vitamin that can only be obtained from the diet. However, AA's instability, coupled with challenges related to its delivery, has presented formulation challenges for chemists. As a result, various stable hydrophilic and lipophilic derivatizations of AA have been devised. Capitalizing on their potential, delivery platforms, particularly nano-sized ones utilizing ascorbic acid derivatives, have been extensively investigated in recent years. Two such derivatives, namely, ascorbyl-6-palmitate (AP; a lipophilic derivative) and ascorbyl-2-glucoside (AA-2G; a hydrophilic derivative), have been extensively studied in previous works. Herein, the scientific data related to their utilization, either as a drug or as an integral component in delivery vehicles, and their pharmaceutical applications are evaluated.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37482-37510"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra03825a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256022","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Comprehensive structural insights and electrochemical evaluation of rhamnose and salicin for green corrosion protection of carbon steel in acidic medium 鼠李糖和水杨苷对碳钢在酸性介质中绿色防腐的综合结构认识和电化学评价
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA06243H
Faisal Al-Odail, Mahmoud A. Bedair, Mohammed A. Alkhalifah and Ahmed M. Abuelela
{"title":"Comprehensive structural insights and electrochemical evaluation of rhamnose and salicin for green corrosion protection of carbon steel in acidic medium","authors":"Faisal Al-Odail, Mahmoud A. Bedair, Mohammed A. Alkhalifah and Ahmed M. Abuelela","doi":"10.1039/D5RA06243H","DOIUrl":"https://doi.org/10.1039/D5RA06243H","url":null,"abstract":"<p >This study presents a comprehensive electrochemical and theoretical evaluation of two naturally occurring organic compounds, Rhamnose and Salicin, as green corrosion inhibitors for carbon steel in 1 M HCl. Electrochemical techniques including Potentiodynamic Polarization (PDP), Electrochemical Impedance Spectroscopy (EIS), and Electrochemical Frequency Modulation (EFM) were employed to assess inhibition performance. At a concentration of 1.0 × 10<small><sup>−3</sup></small> M, Salicin achieved a maximum inhibition efficiency of 96.10%, while Rhamnose reached 91.91%, as determined by PDP. EIS analysis revealed a significant increase in charge transfer resistance (<em>R</em><small><sub>ct</sub></small>) from 19.05 Ω cm<small><sup>2</sup></small> (blank) to 172.27 Ω cm<small><sup>2</sup></small> for Salicin and 121.65 Ω cm<small><sup>2</sup></small> for Rhamnose. The adsorption behavior followed the Langmuir isotherm, with calculated free energies of adsorption <img> of −33.21 kJ mol<small><sup>−1</sup></small> for Salicin and −32.59 kJ mol<small><sup>−1</sup></small> for Rhamnose, indicating spontaneous mixed-mode adsorption. Density Functional Theory (DFT) calculations revealed that Salicin possesses a lower energy gap (Δ<em>E</em> = 6.321 eV) and higher electron transfer capability (Δ<em>N</em> = 0.943) compared to Rhamnose (Δ<em>E</em> = 8.767 eV, Δ<em>N</em> = 0.783), suggesting superior reactivity and adsorption potential. Adsorption locator simulations confirmed stronger binding of Salicin to Fe(110) surfaces, with an adsorption energy of −230.86 kcal mol<small><sup>−1</sup></small> <em>versus</em> −83.58 kcal mol<small><sup>−1</sup></small> for Rhamnose. These findings highlight the potential of Salicin as a highly efficient, eco-friendly corrosion inhibitor and demonstrate the value of integrating molecular-level insights into inhibitor design.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37429-37446"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra06243h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256025","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Strategic drive toward bi-linker MOFs: an efficient electrocatalyst for hydrogen and oxygen evolution reactions 对双链接mof的战略推动:氢和氧析反应的高效电催化剂
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA06407D
Junaid Khan, Anique Ahmed and Abdullah A. Al-Kahtani
{"title":"Strategic drive toward bi-linker MOFs: an efficient electrocatalyst for hydrogen and oxygen evolution reactions","authors":"Junaid Khan, Anique Ahmed and Abdullah A. Al-Kahtani","doi":"10.1039/D5RA06407D","DOIUrl":"https://doi.org/10.1039/D5RA06407D","url":null,"abstract":"<p >This study demonstrates a transformative advance in electrocatalyst design through the strategic integration of bifunctional linkers in copper-based MOFs for overall water splitting. By engineering a dual-linker architecture incorporating 1,2,4,5-benzenetetracarboxylic acid (H<small><sub>4</sub></small>BTEC) and 2-methylimidazole (2-MIM), we have developed a Cu-MOF electrode that simultaneously overcomes the fundamental limitations of conductivity, kinetics, and stability that plague conventional single-linker systems. Comprehensive electrochemical characterization revealed exceptional bifunctional performance: an overpotential of just 234.7 mV for HER and 169.8 mV for OER, substantially outperforming single-component analogues (H<small><sub>4</sub></small>BTEC-MOF: 288.5 mV HER, 291.0 mV OER; 2-MIM-MOF: 298.1 mV HER, 386.5 mV OER). Kinetic superiority was evidenced by record-low Tafel slopes (18.1 mV per dec HER; 71.6 mV per dec OER) and a four-fold reduction in charge-transfer resistance (1.1 Ω <em>vs.</em> 2.6–3.2 Ω). The hierarchical porous structure, confirmed by morphological and structural analyses, facilitates efficient mass transport and exposes abundant active sites. This molecular engineering strategy effectively resolves the classic trade-off between conductivity, kinetics, and stability in electrocatalysis, establishing a new paradigm for designing non-precious metal electrocatalysts for sustainable hydrogen production.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37361-37370"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra06407d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Study on selective adsorption of organic pollutants in environmental water samples by solid-phase microextraction based on MOF-derived coatings mof衍生涂层固相微萃取对环境水样中有机污染物的选择性吸附研究
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA02456K
Junliang Du, Juan Li, Ruiman Yin, Shiyu Liu, Ting Deng and Xinzhen Du
{"title":"Study on selective adsorption of organic pollutants in environmental water samples by solid-phase microextraction based on MOF-derived coatings","authors":"Junliang Du, Juan Li, Ruiman Yin, Shiyu Liu, Ting Deng and Xinzhen Du","doi":"10.1039/D5RA02456K","DOIUrl":"https://doi.org/10.1039/D5RA02456K","url":null,"abstract":"<p >A novel multifunctional coating strategy was developed through electrodeposition of Co(OH)<small><sub>2</sub></small> onto NiTi fibers, followed by <em>in situ</em> transformation into Zeolitic Imidazolate Framework-67(ZIF-67), and subsequent pyrolytic conversion under varied thermal conditions to yield three types of ZIF-67-derived coatings: (1) ZIF-67-Co<small><sub>3</sub></small>O<small><sub>4</sub></small>, (2) ZIF-67-nitrogen-doped carbon (ZIF-67-NC), and (3) ZIF-67-carbon (ZIF-67-C). The extraction selectivity of these coatings was systematically evaluated using HPLC-UV analysis against typical organic pollutants, including chlorinated pesticides (CPs), phthalate esters (PAEs), ultraviolet filters (UVFs), and polycyclic aromatic hydrocarbons (PAHs). Results demonstrated that the tailored pyrolytic treatments produced Co-based ZIF-67 derivatives with unique structural characteristics and selective adsorption properties: (i) ZIF-67-C exhibited superior specificity for PAHs adsorption, (ii) ZIF-67-NC demonstrated enhanced selectivity for UVFs extraction, and (iii) ZIF-67-Co<small><sub>3</sub></small>O<small><sub>4</sub></small> displayed dual functionality for both PAHs and UVFs removal. This work not only elucidates the structure–property correlations in ZIF-67-based composites but also significantly expands the applicability of NiTi fibers in solid-phase microextraction (SPME) technology for environmental detection.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 45","pages":" 37570-37578"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra02456k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256026","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Breaking the p-type doping barrier in β-Ga2O3: a GaN-based heterojunction bipolar transistor with high gain, high breakdown, and RF capability 突破β-Ga2O3中p型掺杂势垒:具有高增益、高击穿和射频性能的gan基异质结双极晶体管
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA07197F
Phuc Hong Than, Tho Quang Than and Yasushi Takaki
{"title":"Breaking the p-type doping barrier in β-Ga2O3: a GaN-based heterojunction bipolar transistor with high gain, high breakdown, and RF capability","authors":"Phuc Hong Than, Tho Quang Than and Yasushi Takaki","doi":"10.1039/D5RA07197F","DOIUrl":"https://doi.org/10.1039/D5RA07197F","url":null,"abstract":"<p >Despite extensive research on unipolar β-Ga<small><sub>2</sub></small>O<small><sub>3</sub></small> semiconductor devices, the advancement of bipolar devices, particularly heterojunction bipolar transistors (HBTs), has been significantly hindered by the lack of reliable p-type doping in β-Ga<small><sub>2</sub></small>O<small><sub>3</sub></small>. In this paper, we present the first comprehensive simulation study of a functional HBT based on an n-type β-Ga<small><sub>2</sub></small>O<small><sub>3</sub></small> emitter, a p-type GaN base, and an n-type GaN collector, aiming to address the critical challenge of p-type doping in β-Ga<small><sub>2</sub></small>O<small><sub>3</sub></small> for bipolar devices. The proposed Ga<small><sub>2</sub></small>O<small><sub>3</sub></small>/GaN HBT, simulated with full consideration of traps, exhibits a maximum DC current gain (<em>β</em><small><sub>DC</sub></small>) of 18.3, a high collector current density (<em>J</em><small><sub>C</sub></small>) of 14.3 kA cm<small><sup>−2</sup></small>, a collector–base breakdown voltage (BV<small><sub>CBO</sub></small>) of 120 V, a power figure of merit (PFOM) of 41.3 MW cm<small><sup>−2</sup></small>, and a low specific on-resistance (<em>R</em><small><sub>on,sp</sub></small>) of 0.35 mΩ cm<small><sup>2</sup></small>. The temperature-dependent current–voltage (<em>I</em>–<em>V</em>) characteristics from 300 K to 460 K reveal stable operation up to 460 K, albeit with a 31.1% reduction in <em>β</em><small><sub>DC</sub></small> and a 30.0% decline in PFOM due to carrier mobility degradation and enhanced recombination. Furthermore, device performance was optimized by engineering the base and collector thicknesses. The results indicate that a thin base (0.05 μm) maximizes <em>β</em><small><sub>DC</sub></small>, while a thick collector (2.0 μm) boosts PFOM to 138 MW cm<small><sup>−2</sup></small> without compromising gain. In addition, high-frequency simulations show a cutoff frequency (<em>f</em><small><sub>T</sub></small>) of 30 GHz at 300 K, confirming the device's suitability for RF and power-switching applications. These results indicate that the Ga<small><sub>2</sub></small>O<small><sub>3</sub></small>/GaN HBT is a promising candidate for next-generation power electronics, owing to its unique combination of high breakdown voltage and excellent frequency performance.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37518-37531"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra07197f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256027","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Computational insights into the electrochemical performance of As4O6 as a novel anode material for Li-ion and Mg-ion batteries As4O6作为锂离子和镁离子电池的新型负极材料的电化学性能的计算见解
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA06452J
Harram Najum, Abdul Majid, Nimra Zaib Raza, Muhammad Isa Khan, Ahmed Ahmed Ibrahim and Kamran Alam
{"title":"Computational insights into the electrochemical performance of As4O6 as a novel anode material for Li-ion and Mg-ion batteries","authors":"Harram Najum, Abdul Majid, Nimra Zaib Raza, Muhammad Isa Khan, Ahmed Ahmed Ibrahim and Kamran Alam","doi":"10.1039/D5RA06452J","DOIUrl":"https://doi.org/10.1039/D5RA06452J","url":null,"abstract":"<p >The growing demand for high-performance next-generation batteries requires the development of advanced anode materials with improved capacities. In this study, the electrochemical performance of As<small><sub>4</sub></small>O<small><sub>6</sub></small> inorganic molecular cages (IMCs) is investigated using first-principles strategies for their application as anode materials in lithium-ion batteries (LIBs) and magnesium-ion batteries (MIBs). The electronic structure, structural stability, charge-storage mechanism, electrochemical performance and redox behavior of As<small><sub>4</sub></small>O<small><sub>6</sub></small> IMCs are thoroughly investigated. The proposed material As<small><sub>4</sub></small>O<small><sub>6</sub></small> appeared thermodynamically stable and exhibited a strong affinity toward ion storage, highlighted by the exothermic interaction of Li and Mg metal ions within the As<small><sub>4</sub></small>O<small><sub>6</sub></small> host. Molecular dynamics simulations further confirmed the remarkable thermal and structural stability of both the pristine and fully loaded host structures. The calculated storage capacity is computed as 457 mA h g<small><sup>−1</sup></small> for the LIBs and 1012 mA h g<small><sup>−1</sup></small> for the MIBs. The open circuit voltage (OCV) was found to be 0.66 V for the LIBs and 0.23 V for the MIBs, which further validates the potential of the material for use in batteries. The host offered a low energy barrier of 0.35 eV for Li diffusion and 0.13 eV for Mg diffusion, which indicates quicker ionic transport and diffusion coefficients of 1.09 × 10<small><sup>−7</sup></small> m<small><sup>2</sup></small> s<small><sup>−1</sup></small> for Li and 1.13 × 10<small><sup>−7</sup></small> m<small><sup>2</sup></small> s<small><sup>−1</sup></small> for Mg. The comprehensive findings highlight the suitability of As<small><sub>4</sub></small>O<small><sub>6</sub></small> as a promising anode material for high-energy storage in monovalent and multivalent ion batteries.</p>","PeriodicalId":102,"journal":{"name":"RSC Advances","volume":" 44","pages":" 37412-37428"},"PeriodicalIF":4.6,"publicationDate":"2025-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ra/d5ra06452j?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145256028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis, biological evaluation, and docking analysis of novel benzimidazole–triazole hybrids as potential anticancer agents 新型苯并咪唑-三唑类抗癌药物的合成、生物学评价及对接分析
IF 4.6 3区 化学
RSC Advances Pub Date : 2025-10-08 DOI: 10.1039/D5RA02760H
Amir Shervin Shokouhi Asl, Sara Ranjbar, Mohammad Hosein Sayahi, Zahra Dehghani, Amir Mohammad Taherkhani, Manica Negahdaripour, Navid Dastyafteh, Mina Emami, Sajedeh Safapoor, Abbas Ghahramani, Mohammad Reza Mohajeri-Tehrani, Bagher Larijani, Mohammad Mahdavi and Younes Ghasemi
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